Chemical Properties of caffeine (CAS 58-08-2)

caffeine

PDF Excel Molecule Calculator
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI Key
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Formula
C8H10N4O2
SMILES
Cn1c(=O)c2c(ncn2C)n(C)c1=O
Molecular Weight1
194.19
CAS
58-08-2
Other Names
  • 1,3,7-trimethyl-2,6-dioxopurine
  • 1,3,7-trimethylxanthine
  • 1H-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
  • 3,7-DIHDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
  • 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • GUARANINE
  • METHYLTHEOBROMINE
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
Δfus 3.43 kJ/mol The sta...
IE [7.95; 8.50] eV Show Hide
IE 7.95 eV NIST
IE 8.50 eV NIST
log10WS [-1.03; -0.88]   Show Hide
log10WS -1.03 Aq. Sol...
log10WS -0.88 Estimat...
log10WS -0.95 Rytting...
logPoct/wat -1.029 Crippen Calculated Property
McVol 136.320 ml/mol McGowan Calculated Property
Inp [306.60; 1850.00]   Show Hide
Inp 1840.00 NIST
Inp 1797.00 NIST
Inp 1803.00 NIST
Inp 1809.00 NIST
Inp 1824.00 NIST
Inp 1832.00 NIST
Inp 1840.00 NIST
Inp 1818.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1805.00 NIST
Inp 1810.00 NIST
Inp 1796.00 NIST
Inp 1833.00 NIST
Inp 1820.00 NIST
Inp 1796.00 NIST
Inp 1780.00 NIST
Inp 1800.00 NIST
Inp 1802.00 NIST
Inp 1830.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1810.00 NIST
Inp 1760.00 NIST
Inp 1811.00 NIST
Inp 1769.00 NIST
Inp 1830.00 NIST
Inp 1835.00 NIST
Inp 1796.00 NIST
Inp 1800.00 NIST
Inp 1805.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1813.00 NIST
Inp 1813.00 NIST
Inp 1815.00 NIST
Inp 1815.00 NIST
Inp 1807.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1813.00 NIST
Inp 1813.00 NIST
Inp 1815.00 NIST
Inp 1815.00 NIST
Inp 1818.00 NIST
Inp 1830.00 NIST
Inp 1798.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1800.00 NIST
Inp 1802.00 NIST
Inp 1805.00 NIST
Inp 1805.00 NIST
Inp 1805.00 NIST
Inp 1810.00 NIST
Inp 1850.00 NIST
Inp 1768.00 NIST
Inp 1764.00 NIST
Inp 1848.00 NIST
Inp 1768.00 NIST
Inp 1775.00 NIST
Inp 1778.00 NIST
Inp 1761.00 NIST
Inp 1800.00 NIST
Inp 1768.00 NIST
Inp 1838.00 NIST
Inp 1809.00 NIST
Inp 1775.00 NIST
Inp 1789.00 NIST
Inp 1800.00 NIST
Inp 1806.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1810.00 NIST
Inp 1789.00 NIST
Inp 1772.00 NIST
Inp 1836.00 NIST
Inp 1842.00 NIST
Inp 1800.00 NIST
Inp 1774.00 NIST
Inp 1779.00 NIST
Inp 1784.00 NIST
Inp 1800.00 NIST
Inp 1776.00 NIST
Inp 1775.00 NIST
Inp 1768.00 NIST
Inp 1764.00 NIST
Inp 1815.00 NIST
Inp 1797.00 NIST
Inp 1797.00 NIST
Inp 1790.00 NIST
Inp 1790.00 NIST
Inp 1841.00 NIST
Inp 1837.00 NIST
Inp 1760.00 NIST
Inp 1771.00 NIST
Inp 1820.00 NIST
Inp 1810.00 NIST
Inp 1775.00 NIST
Inp 1810.00 NIST
Inp 1776.00 NIST
Inp 1777.00 NIST
Inp 1810.00 NIST
Inp 1801.00 NIST
Inp 1810.00 NIST
Inp Outlier 306.60 NIST
Inp 1820.00 NIST
Inp 1760.00 NIST
Inp 1796.00 NIST
Inp 1810.00 NIST
Inp 1815.00 NIST
Inp 1813.00 NIST
Inp 1798.00 NIST
Inp 1800.00 NIST
Inp 1768.00 NIST
Inp 1830.00 NIST
Inp 1841.00 NIST
Inp 1840.00 NIST
Inp 1832.00 NIST
Inp 1805.00 NIST
Tfus [505.40; 510.40] K Show Hide
Tfus 510.40 K Aq. Sol...
Tfus 510.15 K Thermod...
Tfus Outlier 505.40 K Solubil...
Tfus 508.75 K DSC stu...
Tfus 509.35 K Artific...
Tfus 509.07 K Measure...
Tfus 509.30 ± 0.10 K NIST
Tfus 508.00 ± 1.00 K NIST
Ttriple 508.30 ± 1.50 K NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,solid [173.20; 232.00] J/mol×K [298.00; 298.15] Show Hide
Cp,solid 173.20 J/mol×K 298.00 NIST
Cp,solid 232.00 J/mol×K 298.15 NIST
ΔfusH [18.30; 24.80] kJ/mol [507.70; 510.20] Show Hide
ΔfusH 24.80 kJ/mol 507.70 NIST
ΔfusH 20.95 kJ/mol 508.30 NIST
ΔfusH 19.86 kJ/mol 509.50 NIST
ΔfusH 18.30 kJ/mol 510.00 NIST
ΔfusH 21.90 kJ/mol 510.20 NIST
ΔfusH 19.38 kJ/mol 510.20 NIST
ΔsubH [103.60; 112.60] kJ/mol [339.50; 423.00] Show Hide
ΔsubH 112.60 ± 2.40 kJ/mol 339.50 NIST
ΔsubH 103.60 kJ/mol 423.00 NIST
ΔvapH 64.90 ± 2.40 kJ/mol 688.50 NIST
Psub [1.70e-04; 1.42] kPa [366.20; 488.60] Show Hide
Psub 1.70e-04 kPa 366.20 Thermod...
Psub 3.30e-04 kPa 373.30 Thermod...
Psub 5.50e-04 kPa 379.90 Thermod...
Psub 7.70e-04 kPa 383.90 Thermod...
Psub 1.06e-03 kPa 386.90 Thermod...
Psub 1.28e-03 kPa 389.80 Thermod...
Psub 3.10e-03 kPa 394.70 Fast sc...
Psub 2.23e-03 kPa 395.90 Thermod...
Psub 3.50e-03 kPa 398.40 Fast sc...
Psub 3.90e-03 kPa 399.80 Fast sc...
Psub 3.38e-03 kPa 400.90 Thermod...
Psub 6.70e-03 kPa 404.10 Fast sc...
Psub 4.41e-03 kPa 405.00 Thermod...
Psub 5.25e-03 kPa 406.00 Thermod...
Psub 5.77e-03 kPa 408.00 Thermod...
Psub 9.20e-03 kPa 408.20 Fast sc...
Psub 9.90e-03 kPa 409.70 Fast sc...
Psub 6.93e-03 kPa 410.10 Thermod...
Psub 0.01 kPa 413.50 Fast sc...
Psub 0.02 kPa 417.90 Fast sc...
Psub 0.02 kPa 419.50 Fast sc...
Psub 0.02 kPa 422.80 Fast sc...
Psub 0.03 kPa 427.70 Fast sc...
Psub 0.04 kPa 429.40 Fast sc...
Psub 0.05 kPa 432.20 Fast sc...
Psub 0.07 kPa 437.40 Fast sc...
Psub 0.07 kPa 439.30 Fast sc...
Psub 0.09 kPa 441.60 Fast sc...
Psub 0.13 kPa 447.20 Fast sc...
Psub 0.16 kPa 449.10 Fast sc...
Psub 0.16 kPa 451.00 Fast sc...
Psub 0.23 kPa 457.00 Fast sc...
Psub 0.26 kPa 459.00 Fast sc...
Psub 0.29 kPa 460.40 Fast sc...
Psub 0.41 kPa 466.70 Fast sc...
Psub 0.48 kPa 468.90 Fast sc...
Psub 0.49 kPa 469.80 Fast sc...
Psub 0.72 kPa 476.50 Fast sc...
Psub 0.83 kPa 478.70 Fast sc...
Psub 0.91 kPa 479.20 Fast sc...
Psub 1.08 kPa 486.20 Fast sc...
Psub 1.42 kPa 488.60 Fast sc...

Similar Compounds

1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. 1-Ethyltheobromine. Acefylline Piperazine. Etofylline. Theophylline, n-propyl derivative. Isbufylline. Theobromine. 1,3,7,9-Tetramethyluric acid. Caffeine, 8-chloro. Theobromine, n-propyl derivative. Etamiphyllin. Theophylline. Proxyphylline. Paraxanthine, n-propyl derivative. 7-Butyltheophylline.

Find more compounds similar to caffeine.

Mixtures

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.